methyl 2-hydroxyicosanoate

• ChemBase ID: 131901
• Molecular Formular: C21H42O3
• Molecular Mass: 342.55638
• Monoisotopic Mass: 342.3133952
• SMILES: CCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24-2/h20,22H,3-19H2,1-2H3
• InChIKey: ILUGNSBVAUHPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxyicosanoate
• IUPAC Traditional name: methyl 2-hydroxyicosanoate
• Synonyms: DL-α-Hydroxyarachidic acid methyl ester; Methyl 2-hydroxyeicosanoate; Methyl 2-hydroxyarachidate

Database IDs

• CAS Number: 16742-49-7
• MDL Number: MFCD00083368
• PubChem SID: 24895718; 162226178
• PubChem CID: 3472786

CALCULATED PROPERTIES

• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.3096857
• LogD (pH = 7.4): 7.3096833
• Log P: 7.3096857
• Molar Refractivity: 101.7489 cm^3
• Polarizability: 40.796658 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (capillary GC)